# THIS FILE IS AUTOMATICALLY GENERATED BY CARGO
#
# When uploading crates to the registry Cargo will automatically
# "normalize" Cargo.toml files for maximal compatibility
# with all versions of Cargo and also rewrite `path` dependencies
# to registry (e.g., crates.io) dependencies.
#
# If you are reading this file be aware that the original Cargo.toml
# will likely look very different (and much more reasonable).
# See Cargo.toml.orig for the original contents.

[package]
edition = "2024"
name = "dreid-forge"
version = "0.2.0"
authors = [
    "Tony Kan <tonykan@caltech.edu>",
    "William A. Goddard III <wag@caltech.edu>",
]
build = false
exclude = ["examples/"]
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "A pure Rust library and CLI that automates DREIDING force field parameterization by orchestrating structure repair, topology perception, and charge calculation for both biological and chemical systems."
readme = "README.md"
keywords = [
    "force-field",
    "dreiding",
    "chemoinformatics",
    "bioinformatics",
    "molecular-dynamics",
]
categories = [
    "science",
    "simulation",
    "command-line-utilities",
]
license = "MIT"
repository = "https://github.com/caltechmsc/dreid-forge"

[features]
cli = [
    "anyhow",
    "clap",
    "indicatif",
]
default = ["cli"]

[lib]
name = "dreid_forge"
path = "src/lib.rs"

[[bin]]
name = "dforge"
path = "src/bin/dforge/main.rs"
required-features = ["cli"]

[dependencies.anyhow]
version = "1.0.100"
optional = true

[dependencies.bio-forge]
version = "0.2.2"

[dependencies.cheq]
version = "0.3.0"

[dependencies.clap]
version = "4.4.53"
features = ["derive"]
optional = true

[dependencies.dreid-typer]
version = "0.4.0"

[dependencies.indexmap]
version = "2.12.1"

[dependencies.indicatif]
version = "0.18.3"
optional = true

[dependencies.serde]
version = "1.0.188"
features = ["derive"]

[dependencies.thiserror]
version = "2.0.17"

[dependencies.toml]
version = "0.9.7"

[profile.release]
opt-level = 3
lto = true
codegen-units = 1
strip = true
